CID 92133060

Methyl 4-chloro-2-fluoro-6-methylbenzoate

Structural Information

Molecular Formula
C9H8ClFO2
SMILES
CC1=CC(=CC(=C1C(=O)OC)F)Cl
InChI
InChI=1S/C9H8ClFO2/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h3-4H,1-2H3
InChIKey
CGLYTKBVCSPYLN-UHFFFAOYSA-N
Compound name
methyl 4-chloro-2-fluoro-6-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

202.01968 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.026956 134.8
[M+Na]+ 225.008898 146.0
[M-H]- 201.012404 138.2
[M+NH4]+ 220.053503 155.7
[M+K]+ 240.982838 142.7
[M+H-H2O]+ 185.016940 129.9
[M+HCOO]- 247.017881 153.6
[M+CH3COO]- 261.033531 184.6
[M+Na-2H]- 222.994346 139.0
[M]+ 202.01913142 138.4
[M]- 202.02022858 138.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe